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4330-22-7

Basic Information
CAS No.: 4330-22-7
Name: 2,4-DIMETHOXY-5-FLUOROPYRIMIDINE
Molecular Structure:
Molecular Structure of 4330-22-7 (2,4-DIMETHOXY-5-FLUOROPYRIMIDINE)
Formula: C6H7FN2O2
Molecular Weight: 158.132
Synonyms: 2,4-DIMETHOXY-5-FLUOROPYRIMIDINE;5-Fluoro-2,4-dimethoxypyrimidine
Density: 1.234 g/cm3
Boiling Point: 252.9 °C at 760 mmHg
Flash Point: 106.8 °C
PSA: 44.24000
LogP: 0.63290
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Specification

The IUPAC name of this chemical is 5-fluoro-2,4-dimethoxypyrimidine. With the CAS registry number 4330-22-7, it is also named as Pyrimidine, 5-fluoro-2,4-dimethoxy-. The formula is C6H7FN2O2 and molecular weight is 158.13.

The other characteristics of 5-Fluoro-2,4-dimethoxy-pyrimidine can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2 ; (6)Index of Refraction: 1.47; (7)Molar Refractivity: 35.78 cm3; (8)Molar Volume: 128 cm3; (9)Polarizability: 14.18×10-24 cm3; (10)Surface Tension: 37 dyne/cm; (11)Enthalpy of Vaporization: 47.05 kJ/mol; (12)Boiling Point: 252.9 °C at 760 mmHg; (13)Vapour Pressure: 0.03 mmHg at 25°C; (14)Rotatable Bond Count: 2; (15)Exact Mass: 158.049156; (16)MonoIsotopic Mass: 158.049156; (17)Topological Polar Surface Area: 44.2; (18)Heavy Atom Count: 11; (19)Complexity: 125.

Preparation of 5-Fluoro-2,4-dimethoxy-pyrimidine: It can be obtained by 5,5'-Mercuri-bis-(2,4-dimethoxypyrimidine). This reaction needs reagent liq. sulfur tetrafluoride at temperature of -60 °C. The reaction time is 48 hours. The yield is 32.6%.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cnc(OC)nc1OC
2. InChI:InChI=1/C6H7FN2O2/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3 
3. InChIKey:UVMHPMWNQRWMCB-UHFFFAOYAB